[CP2K-user] [CP2K:13908] TDDFT second derivatives

[HB H]

Hi man,

I got the same error while running with B3LYP (with the similar &XC 
section), looks like the &HF section does not support sec-derivatives ? 

Let me know if you have solved this issue or not.

Thx
Haibei
在2020年9月16日星期三 UTC+8 下午9:18:46<jgh> 写道：

> Hi
> your &XC section works for me using the current trunk version.
> I don't know if it's another part of your input or a recent fix
> in the code that is responsible.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "andr... at epfl.ch" 
> Sent by: c... at googlegroups.com
> Date: 09/16/2020 12:26PM
> Subject: [CP2K:13908] TDDFT second derivatives
>
> Dear CP2K Users, 
> I was wondering if you could help me with something
> i am using the CP2K 7.1 version , I am trying to do TDDFT calculations. 
> however I get this error 
>
> *******************************************************************************
> * ___ *
> * / \ *
> * [ABORT] *
> * \___/ derivatives bigger than 2 not implemented *
> * | *
> * O/| *
> * /| | *
> * / \ xc/xc_xpbe_hole_t_c_lr.F:198 *
>
>
> *******************************************************************************
>
>
>
>
> However in my input i am not considering the PBE HOLE functional and I 
> have included the derivatives. I.was wondering if this is an issue of the 
> version 7?
>
>
> best.
>
>
> Andres 
> &XC
> DENSITY_CUTOFF 1.0000000000000000E-10
> GRADIENT_CUTOFF 1.0000000000000000E-10
> TAU_CUTOFF 1.0000000000000000E-10
> &XC_FUNCTIONAL
> &PBE T
> SCALE_X 7.5000000000000000E-01
> SCALE_C 1.0000000000000000E+00
> &END PBE
> &END XC_FUNCTIONAL
> &HF
> FRACTION 2.5000000000000000E-01
> &SCREENING
> EPS_SCHWARZ 9.9999999999999995E-07
> SCREEN_ON_INITIAL_P F
> &END SCREENING
> &INTERACTION_POTENTIAL
> POTENTIAL_TYPE TRUNCATED
> CUTOFF_RADIUS 6.0000000000000000E+00
> T_C_G_DATA t_c_g.dat
> &END INTERACTION_POTENTIAL
> &MEMORY
> EPS_STORAGE_SCALING 1.0000000000000001E-01
> MAX_MEMORY 120000
> &END MEMORY
> &END HF
> &XC_GRID
> XC_DERIV SPLINE2_SMOOTH # this is needed for the 2nd derivatives of the XC 
> functional
> &END XC_GRID
> &VDW_POTENTIAL
> POTENTIAL_TYPE PAIR_POTENTIAL
> &PAIR_POTENTIAL
> R_CUTOFF 1.0000000000000005E+01
> TYPE DFTD3(BJ)
> PARAMETER_FILE_NAME dftd3.dat
> REFERENCE_FUNCTIONAL PBE0
> D3BJ_SCALING 1.000 0.4145 1.2177 4.8593
> &END PAIR_POTENTIAL
> &END VDW_POTENTIAL
>
> &END XC
>
>
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